2-methyl-5-{[3-(4-phenylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}pyridine

• ChemBase编号: 449668
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-16-7-8-19(14-23-16)27-15-20-13-21(24-28-20)22(26)25-11-9-18(10-12-25)17-5-3-2-4-6-17/h2-8,13-14,18H,9-12,15H2,1H3
• InChIKey: OTGGDIISNYVGHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[3-(4-phenylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}pyridine
• IUPAC传统名: 2-methyl-5-{[3-(4-phenylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}pyridine
• 别名: 2-methyl-5-({3-[(4-phenyl-1-piperidinyl)carbonyl]-5-isoxazolyl}methoxy)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4846115
• LogD (pH = 7.4): 2.689887
• Log P: 2.6933239
• 摩尔折射率: 106.1733 cm^3
• 极化性: 40.207363 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -5.51
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5